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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

	hartrees
Energy at 0K	-208.876612
Energy at 298.15K	-208.882740
HF Energy	-208.040763
Nuclear repulsion energy	119.821277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3479	39.87
2	A'	3182	3021	11.12
3	A'	3094	2937	46.97
4	A'	3011	2858	76.90
5	A'	1813	1722	449.10
6	A'	1565	1486	14.61
7	A'	1501	1425	9.36
8	A'	1485	1409	10.95
9	A'	1421	1349	17.62
10	A'	1324	1257	103.95
11	A'	1191	1131	25.78
12	A'	1030	978	42.37
13	A'	620	589	11.96
14	A'	347	330	7.45
15	A"	3155	2995	19.95
16	A"	1517	1441	5.61
17	A"	1174	1115	0.54
18	A"	1066	1012	2.28
19	A"	634	602	110.41
20	A"	216	205	0.49
21	A"	109	103	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.747	0.000
O2	1.400	-1.224	0.000
N3	0.000	0.575	0.000
C4	-1.332	1.116	0.000
H5	-0.627	-1.360	0.000
H6	0.792	1.193	0.000
H7	-2.037	0.292	0.000
H8	-1.520	1.719	0.883
H9	-1.520	1.719	-0.883

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2139	1.3521	2.4664	1.0976	2.0056	2.5424	3.1804	3.1804
O2	1.2139		2.2796	3.5975	2.0314	2.4924	3.7561	4.2389	4.2389
N3	1.3521	2.2796		1.4380	2.0335	1.0050	2.0561	2.0974	2.0974
C4	2.4664	3.5975	1.4380		2.5743	2.1260	1.0841	1.0855	1.0855
H5	1.0976	2.0314	2.0335	2.5743		2.9206	2.1714	3.3248	3.3248
H6	2.0056	2.4924	1.0050	2.1260	2.9206		2.9690	2.5306	2.5306
H7	2.5424	3.7561	2.0561	1.0841	2.1714	2.9690		1.7557	1.7557
H8	3.1804	4.2389	2.0974	1.0855	3.3248	2.5306	1.7557		1.7660
H9	3.1804	4.2389	2.0974	1.0855	3.3248	2.5306	1.7557	1.7660

All results from a given calculation for HCONHCH₃ (N-methylformamide)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.231	C1	N3	H6	115.835
O2	C1	N3	125.266	O2	C1	H5	122.929
N3	C1	H5	111.805	N3	C4	H7	108.405
N3	C4	H8	111.677	N3	C4	H9	111.677
C4	N3	H6	119.934	H7	C4	H8	108.039
H7	C4	H9	108.039	H8	C4	H9	108.871

	hartrees
Energy at 0K	-208.878675
Energy at 298.15K	-208.884774
HF Energy	-208.042134
Nuclear repulsion energy	122.041684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3704	3517	41.11
2	A	3206	3044	0.15
3	A	3164	3004	20.16
4	A	3102	2945	39.47
5	A	3030	2876	98.58
6	A	1801	1710	316.40
7	A	1580	1500	80.12
8	A	1534	1457	6.55
9	A	1522	1445	47.64
10	A	1457	1384	19.77
11	A	1445	1372	3.63
12	A	1247	1183	72.17
13	A	1177	1117	1.17
14	A	1171	1111	15.93
15	A	1050	997	0.10
16	A	989	939	22.39
17	A	776	737	0.64
18	A	551	524	44.06
19	A	302	286	13.12
20	A	275	261	67.12
21	A	74	70	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.856	0.438	0.003
O2	1.364	-0.669	0.000
N3	-0.473	0.658	-0.020
C4	-1.406	-0.444	0.005
H5	1.440	1.362	0.018
H6	-0.803	1.599	0.061
H7	-2.399	-0.068	-0.205
H8	-1.127	-1.167	-0.751
H9	-1.404	-0.942	0.969

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2180	1.3477	2.4283	1.0936	2.0259	3.3007	2.6608	2.8192
O2	1.2180		2.2663	2.7793	2.0328	3.1376	3.8159	2.6493	2.9455
N3	1.3477	2.2663		1.4440	2.0398	1.0010	2.0661	2.0719	2.0989
C4	2.4283	2.7793	1.4440		3.3715	2.1315	1.0819	1.0828	1.0851
H5	1.0936	2.0328	2.0398	3.3715		2.2563	4.1033	3.6857	3.7826
H6	2.0259	3.1376	1.0010	2.1315	2.2563		2.3237	2.9017	2.7653
H7	3.3007	3.8159	2.0661	1.0819	4.1033	2.3237		1.7671	1.7696
H8	2.6608	2.6493	2.0719	1.0828	3.6857	2.9017	1.7671		1.7567
H9	2.8192	2.9455	2.0989	1.0851	3.7826	2.7653	1.7696	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.839	C1	N3	H6	118.470
O2	C1	N3	124.014	O2	C1	H5	123.050
N3	C1	H5	112.935	N3	C4	H7	108.924
N3	C4	H8	109.335	N3	C4	H9	111.389
C4	N3	H6	120.251	H7	C4	H8	109.431
H7	C4	H9	109.488	H8	C4	H9	108.250

All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)